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	hartrees
Energy at 0K	-228.920776
Energy at 298.15K	-228.923849
HF Energy	-228.490292
Nuclear repulsion energy	141.531427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3315	39.12
2	A'	3230	3021	8.39
3	A'	3115	2913	2.42
4	A'	2277	2130	52.42
5	A'	1774	1659	118.54
6	A'	1568	1466	19.69
7	A'	1505	1407	25.31
8	A'	1289	1206	142.52
9	A'	1070	1000	20.06
10	A'	795	744	41.99
11	A'	774	724	16.78
12	A'	649	607	31.19
13	A'	465	435	2.59
14	A'	204	191	4.24
15	A"	3185	2978	8.93
16	A"	1566	1464	12.39
17	A"	1130	1057	5.16
18	A"	773	723	44.29
19	A"	657	614	10.80
20	A"	267	250	1.19
21	A"	136	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.776	0.000
C2	0.000	0.485	0.000
O3	-0.846	1.390	0.000
C4	-0.397	-0.924	0.000
C5	-0.716	-2.093	0.000
H6	1.635	1.856	0.000
H7	1.957	0.336	0.884
H8	1.957	0.336	-0.884
H9	-1.006	-3.118	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5119	2.4093	2.5345	3.6150	1.0904	1.0947	1.0947	4.6216
C2	1.5119		1.2387	1.4640	2.6758	2.1330	2.1524	2.1524	3.7411
O3	2.4093	1.2387		2.3574	3.4855	2.5238	3.1221	3.1221	4.5111
C4	2.5345	1.4640	2.3574		1.2119	3.4426	2.8120	2.8120	2.2772
C5	3.6150	2.6758	3.4855	1.2119		4.5953	3.7184	3.7184	1.0653
H6	1.0904	2.1330	2.5238	3.4426	4.5953		1.7872	1.7872	5.6311
H7	1.0947	2.1524	3.1221	2.8120	3.7184	1.7872		1.7680	4.6358
H8	1.0947	2.1524	3.1221	2.8120	3.7184	1.7872	1.7680		4.6358
H9	4.6216	3.7411	4.5111	2.2772	1.0653	5.6311	4.6358	4.6358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.999	C1	C2	C4	116.787
C2	C1	H6	109.026	C2	C1	H7	110.303
C2	C1	H8	110.303	C2	C4	C5	179.580
O3	C2	C4	121.214	C4	C5	H9	179.514
H6	C1	H7	109.745	H6	C1	H8	109.745
H7	C1	H8	107.705

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: CID/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)